Information card for entry 2228421

Structure parameters

• Chemical name: 6-Chloro-4-(2-phenylethenyl)chroman-2-one
• Formula: C17 H13 Cl O2
• Calculated formula: C17 H13 Cl O2
• SMILES: Clc1ccc2OC(=O)CC(c2c1)/C=C/c1ccccc1
• Title of publication: 6-Chloro-4-(2-phenylethenyl)chroman-2-one
• Authors of publication: Choi, Kwang-Su; Kim, Sung-Gon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3104
• a: 15.6682 ± 0.0003 Å
• b: 6.28 ± 0.0001 Å
• c: 14.9383 ± 0.0003 Å
• α: 90°
• β: 115.129 ± 0.001°
• γ: 90°
• Cell volume: 1330.76 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes